3D Mol Similar

3-Chlorobenzoyl chloride

Iupac Name：3-chlorobenzoyl chloride

CAS No.：618-46-2

Molecular Weight：175.008

Modify Date.：2022-02-11

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1. Names and Identifiers

1.1 Name: 3-Chlorobenzoyl chloride
1.2 Synonyms: 3-Chlorobenzoic acid chloride 3-chloro-benzoylchlorid Benzoyl chloride, 3-chloro- Benzoyl chloride, m-chloro- benzoylchloride,3-chloro- LABOTEST-BB LTBB000523 M-CHLOROBENZOYL CHLORIDE MCOC NSC 41886

1.3 CAS No.: 618-46-2

1.4 CID: 69252

1.5 EINECS(EC#): 210-552-6

1.6 Molecular Formula: C7H4Cl2O (isomer)

1.7 Inchi: InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H

1.8 InChkey: WHIHIKVIWVIIER-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC(=C1)Cl)C(=O)Cl

1.10 Isomers Smiles: C1=CC(=CC(=C1)Cl)C(=O)Cl

2. Properties

3.1 Density: 1.36

3.1 Melting point: 44

3.1 Boiling point: 223-225℃

3.1 Refractive index: 1.568-1.57

3.1 Flash Point: 110℃

3.1 Precise Quality: 173.96400

3.1 PSA: 17.07000

3.1 logP: 2.71900

3.1 Appearance: Clear liquid

3.2 Storage: Moisture Sensitive. Store under Nitrogen. Ambient temperatures.

3.3 Chemical Properties: clear colourless liquid 3-Chlorobenzoyl chloride Preparation Products And Raw materials Raw materials

3.4 Color/Form: Clear colorless

3.5 Water Solubility: Decomposes

3.6 StorageTemp: Store in a cool, dry place. Store in a tightly closed container. Corrosives area.

3. Safety and Handling

4.1 Hazard Codes: C

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S28

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 RIDADR: 250kgs

4.1 WGK Germany: 1

4.1 Safety: Hazard Codes:C
Risk Statements:34-36/37
34:Causes burns
36/37:Irritating to eyes and respiratory system
Safety Statements:26-36/37/39-45-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 3265 8/PG 2
WGK Germany:1
HazardClass:8
PackingGroup:II
Hazard Note:Corrosive
HS Code:29163900

4.2 Sensitive: Moisture Sensitive

4.3 Specification: clear colourless liquid
Safety Statements:26-36/37/39-45-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

Mass spectrum (electron ionization)

6. Synthesis Route

618-46-2Total: 6 Synthesis Route

98-88-4 245 Suppliers

618-46-2 124 Suppliers

Literatures:
Hoechst Aktiengesellschaft Patent: US4190600 A1, 1980 ;
Yield: ~74%

77-95-2 77 Suppliers

618-46-2 124 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 138, p. 200
Yield: null

535-80-8 155 Suppliers

618-46-2 124 Suppliers

Literatures:
BIOENERGENIX; MCCALL, John; KELLY, Robert, C.; ROMERO, Donna, L Patent: WO2014/66743 A1, 2014 ; Location in patent: Paragraph 0146 ;
Yield: ~87%

View all

7. Precursor and Product

precursor:

98-88-4

121-53-9

77-95-2

535-80-8

3416-93-1

10026-13-8

product :

1128-76-3

587-04-2

873-63-2

618-48-4

657423-57-9

63012-03-3

1016-78-0

845-30-7

1673-47-8

82946-69-8

937-14-4

19312-06-2

33167-21-4

535-80-8

1878-65-5

145959-21-3

51022-73-2

812684-89-2

75381-46-3

57728-59-3

1673-45-6

View all

8. Computational chemical data

Molecular Weight：175.008g/mol
Molecular Formula：C₇H₄Cl₂O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：173.9639201
Monoisotopic Mass：173.9639201
Complexity：136
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

9. Recommended Suppliers

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